CID 13723

956-06-9

Structural Information

Molecular Formula

C₁₄H₁₄ClNS

SMILES

CN(CSC1=CC=C(C=C1)Cl)C2=CC=CC=C2

InChI

InChI=1S/C14H14ClNS/c1-16(13-5-3-2-4-6-13)11-17-14-9-7-12(15)8-10-14/h2-10H,11H2,1H3

InChIKey

TWJYSVAMJLBEMQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)sulfanylmethyl]-N-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 263.05356 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.060836	156.1
[M+Na]+	286.042778	164.1
[M-H]-	262.046284	164.1
[M+NH4]+	281.087383	174.5
[M+K]+	302.016718	158.7
[M+H-H2O]+	246.050820	149.3
[M+HCOO]-	308.051761	172.2
[M+CH3COO]-	322.067411	198.9
[M+Na-2H]-	284.028226	159.6
[M]+	263.05301142	160.4
[M]-	263.05410858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe